MMsINC Database Search


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MMsINC code: MMs03741228

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

S(CCC(NC)C(O)=O)C

InChI:

InChI=1/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2265 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.54697	SlogP: 0.4121	Reactive groups: 0

Topological Properties
Globularity: 0.079125	Sterimol/B1: 2.39922	Sterimol/B2: 2.55374	Sterimol/B3: 3.02246
Sterimol/B4: 6.13651	Sterimol/L: 11.6111

Surface and Volume Properties
Accessible surface: 367.332	Positive charged surface: 256.538	Negative charged surface: 110.794	Volume: 159
Hydrophobic surface: 225.674	Hydrophilic surface: 141.658

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.